[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-methylbenzoate

C14H13NO3 — CID 3999225

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2ccc[nH]2)cc1
InChIInChI=1S/C14H13NO3/c1-10-4-6-11(7-5-10)14(17)18-9-13(16)12-3-2-8-15-12/h2-8,15H,9H2,1H3
InChIKeyOGJAQANDPMNUMC-UHFFFAOYSA-N
MW243.26 g/mol
LogP2.36
Rot. Bonds4

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-methylbenzoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-methylbenzoate (PubChem CID 3999225) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-methylbenzoate
PubChem CID3999225
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2ccc[nH]2)cc1
InChIInChI=1S/C14H13NO3/c1-10-4-6-11(7-5-10)14(17)18-9-13(16)12-3-2-8-15-12/h2-8,15H,9H2,1H3
InChIKeyOGJAQANDPMNUMC-UHFFFAOYSA-N
XLogP2.36
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(4-hydroxyphenyl)benzoate
CID 7283950
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-formylbenzoate
CID 4674121
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(carbamoylamino)benzoate
CID 2126314
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 7229445
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(difluoromethoxy)benzoate
CID 3971198
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,4-dimethoxybenzoate
CID 3959315
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(tetrazol-1-yl)benzoate
CID 8902803
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate
CID 7558612
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-methylfuran-2-carboxylate
CID 18099058
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylbenzoyl)benzoate
CID 7444625
methyl 4-[3-oxo-3-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]prop-1-enyl]benzoate
CID 3911088
[2-(4-ethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 902784

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-methylbenzoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-methylbenzoate (CID 3999225) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-methylbenzoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-methylbenzoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)c2ccc[nH]2)cc1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-methylbenzoate?
The InChIKey is OGJAQANDPMNUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c1-10-4-6-11(7-5-10)14(17)18-9-13(16)12-3-2-8-15-12/h2-8,15H,9H2,1H3.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-methylbenzoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-methylbenzoate has a molecular weight of 243.26 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-methylbenzoate is sourced from PubChem (CID 3999225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).